(2S)-2-amino-3-(benzyloxy)propan-1-ol

• ChemBase ID: 88451
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: O(C[C@@H](N)CO)Cc1ccccc1
• Canonical SMILES: OC[C@@H](COCc1ccccc1)N
• InChI: InChI=1S/C10H15NO2/c11-10(6-12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2/t10-/m0/s1
• InChIKey: ZJUOMDNENVWMPL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(benzyloxy)propan-1-ol
• IUPAC Traditional name: (2S)-2-amino-3-(benzyloxy)propan-1-ol
• Synonyms: (2R)-(+)-2-Amino-3-(benzyloxy)propan-1-ol

Database IDs

• CAS Number: 58577-87-0
• PubChem SID: 162075406
• PubChem CID: 11401131

CALCULATED PROPERTIES

• Acid pKa: 15.053383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.511566
• LogD (pH = 7.4): -1.2860386
• Log P: 0.42170382
• Molar Refractivity: 51.5374 cm^3
• Polarizability: 20.526318 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon